(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide

C24H29ClN6O3S — CID 118722214

IUPAC(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
InChIInChI=1S/C24H29ClN6O3S/c1-14(2)21(26)23(32)28-16-8-7-9-17(12-16)29-24-27-13-18(25)22(31-24)30-19-10-5-6-11-20(19)35(33,34)15(3)4/h5-15,21H,26H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t21-/m0/s1
InChIKeyMVMGHPHRNLHXAW-NRFANRHFSA-N
MW517.06 g/mol
LogP4.72
Rot. Bonds9

About (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide (PubChem CID 118722214) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide
PubChem CID118722214
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
InChIInChI=1S/C24H29ClN6O3S/c1-14(2)21(26)23(32)28-16-8-7-9-17(12-16)29-24-27-13-18(25)22(31-24)30-19-10-5-6-11-20(19)35(33,34)15(3)4/h5-15,21H,26H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t21-/m0/s1
InChIKeyMVMGHPHRNLHXAW-NRFANRHFSA-N
XLogP4.72
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide (CID 118722214) is (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide?
The InChIKey is MVMGHPHRNLHXAW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-14(2)21(26)23(32)28-16-8-7-9-17(12-16)29-24-27-13-18(25)22(31-24)30-19-10-5-6-11-20(19)35(33,34)15(3)4/h5-15,21H,26H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide has a molecular weight of 517.06 g/mol, XLogP of 4.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 118722214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).